ParaFrag - An approach for surface-based similarity comparison of molecular fragments

Journal of Molecular Modeling

Volumn 14, Issue 7, 2008, Pages 547-558

  Jakobi, Arjen Joachim ^a,b   Mauser, Harald ^a   Clark, Timothy ^b  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Fragment; Molecular surface; Pharmacophore matching; Scaffold hopping; Similarity searching

Indexed keywords

BLOOD CLOTTING FACTOR 10A INHIBITOR;

ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; COMPUTER PROGRAM; DENSITY; DRUG ACTIVITY; DRUG DESIGN; DRUG STRUCTURE; ELECTRICITY; ELECTRON; IONIZATION; PHARMACOPHORE; POLARIZATION; PRIORITY JOURNAL; STRUCTURAL HOMOLOGY; STRUCTURE ANALYSIS; SURFACE PROPERTY;

COMPUTATIONAL BIOLOGY; DRUG DESIGN; ELECTROSTATICS; FACTOR XA; MODELS, MOLECULAR; PROTEASE INHIBITORS; REPRODUCIBILITY OF RESULTS; SOFTWARE; SURFACE PROPERTIES;

EID: 44949151490     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0302-3     Document Type: Article

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